ACCESSION: MSBNK-RIKEN_IMS-LQA00047
RECORD_TITLE: PC(16:0/7-HDoHE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids

CH$NAME: PC(16:0/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₉P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-35-43(48)36-32-30-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,30-32,35,43-44,48H,6-7,9,11-13,15,17-19,21,23-25,27,29,33-34,36-42H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,32-30-,35-31+
CH$LINK: INCHIKEY PFHADJPKHDKWQI-DSHKJPGUSA-N
CH$LINK: PUBCHEM CID:134757737

AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50

MS$FOCUSED_ION: PRECURSOR_M/Z 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0030000090-fcbd1539c559402a45aa
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
  113.0614 15 19
  141.0501 10 13
  141.0551 10 13
  141.0568 10 13
  152.9962 10 13
  168.044 10 13
  168.0459 15 19
  201.1624 10 13
  201.1644 20 25
  224.0735 15 19
  224.0777 15 19
  230.1698 10 13
  245.1903 10 13
  254.4382 10 13
  254.445 15 19
  254.4517 10 13
  255.195 10 13
  255.1995 10 13
  255.2018 10 13
  255.204 10 13
  255.2085 10 13
  255.2108 21 26
  255.213 15 19
  255.2153 62 78
  255.2175 120 151
  255.2198 148 186
  255.222 221 277
  255.2243 360 452
  255.2265 355 446
  255.2288 414 520
  255.2311 567 712
  255.2333 482 605
  255.2356 429 538
  255.2378 466 585
  255.2401 356 447
  255.2423 344 432
  255.2446 122 153
  255.2468 90 113
  255.2491 64 80
  255.2513 64 80
  255.2536 32 40
  255.2581 32 40
  256.2374 10 13
  281.2202 41 51
  281.2226 36 45
  281.225 15 19
  281.2273 20 25
  281.2297 36 45
  281.2321 25 31
  281.2344 20 25
  281.2368 20 25
  281.2415 25 31
  281.2463 15 19
  281.2486 10 13
  281.251 15 19
  281.2534 15 19
  281.2557 10 13
  281.2581 15 19
  282.2457 10 13
  299.2438 10 13
  325.2096 15 19
  325.2147 15 19
  325.2173 15 19
  325.2198 10 13
  325.2224 20 25
  325.23 10 13
  325.2376 10 13
  343.2021 10 13
  343.2047 10 13
  343.2073 10 13
  343.21 10 13
  343.2126 31 39
  343.2152 25 31
  343.2178 20 25
  343.2204 66 83
  343.2231 41 51
  343.2256 46 58
  343.2283 46 58
  343.2309 56 70
  343.2335 41 51
  343.2361 46 58
  343.2387 25 31
  343.2413 15 19
  343.244 15 19
  343.2466 20 25
  343.2492 10 13
  462.2911 10 13
  480.32 10 13
  480.3231 20 25
  550.2963 10 13
  550.2996 10 13
  568.2644 10 13
  568.2779 20 25
  568.2813 10 13
  568.2846 25 31
  568.288 20 25
  568.2913 36 45
  568.2947 25 31
  568.298 20 25
  568.3014 20 25
  568.3048 25 31
  568.3082 15 19
  568.3115 20 25
  568.3149 15 19
  568.3182 25 31
  568.3216 15 19
  568.325 20 25
  568.3283 15 19
  568.3317 20 25
  568.3351 10 13
  568.3384 10 13
  597.3138 10 13
  735.4447 15 19
  735.4523 10 13
  735.4562 36 45
  735.46 15 19
  735.4753 15 19
  735.4791 10 13
  735.4868 20 25
  735.4906 20 25
  804.0233 15 19
  804.0393 10 13
  805.5724 11 14
  806.4417 26 33
  806.4576 10 13
  806.4617 21 26
  806.4656 10 13
  806.4697 26 33
  806.4737 46 58
  806.4777 46 58
  806.4817 79 99
  806.4857 101 127
  806.4897 109 137
  806.4937 181 227
  806.4977 190 238
  806.5017 214 269
  806.5057 371 466
  806.5097 348 437
  806.5137 423 531
  806.5178 533 669
  806.5217 532 668
  806.5258 529 664
  806.5298 657 825
  806.5338 658 826
  806.5378 686 861
  806.5418 796 999
  806.5458 673 845
  806.5498 587 737
  806.5538 595 747
  806.5578 607 762
  806.5618 544 683
  806.5659 445 558
  806.5698 312 392
  806.5739 273 343
  806.5778 217 272
  806.5818 222 279
  806.5859 118 148
  806.5899 89 112
  806.5939 91 114
  806.5979 91 114
  806.6019 33 41
  806.6059 35 44
  806.6099 30 38
  806.6139 15 19
  806.6299 15 19
  807.4958 20 25
  807.5158 10 13
  807.5198 10 13
  807.5238 15 19
  807.5278 36 45
  807.5319 25 31
  807.5399 20 25
  807.5439 10 13
  807.5479 25 31
  807.5519 15 19
  807.5559 10 13
  807.5599 31 39
  807.5639 20 25
  820.5387 10 13
  820.5468 10 13
  820.5508 10 13
  820.5589 15 19
  821.4524 10 13
  821.4564 10 13
  821.4807 10 13
  821.4969 10 13
  821.5009 31 39
  821.5049 15 19
  821.509 25 31
  821.5171 15 19
  880.4707 10 13
  880.5042 20 25
  880.5126 10 13
  880.5209 20 25
  880.5251 36 45
  880.5293 25 31
  880.5335 31 39
  880.5377 15 19
  880.5419 25 31
  880.5461 20 25
  880.5502 15 19
  880.5544 41 51
  880.5587 41 51
  880.5628 61 77
  880.567 51 64
  880.5712 41 51
  880.5754 76 95
  880.5796 71 89
  880.5837 41 51
  880.588 46 58
  880.5921 51 64
  880.5963 41 51
  880.6005 36 45
  880.6047 41 51
  880.6089 46 58
  880.613 36 45
  880.6172 15 19
  880.6215 36 45
  880.6256 20 25
  880.6298 10 13
  880.6382 10 13
  881.4883 15 19
  881.5721 10 13
//